methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C24H29N5O5S2 — CID 19632609

IUPACmethyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2C)sc(C(N)=O)c1C
InChIInChI=1S/C24H29N5O5S2/c1-13-18(22(32)33-6)21(36-19(13)20(25)31)26-17(30)12-35-23-28-27-16(29(23)5)11-34-15-9-7-14(8-10-15)24(2,3)4/h7-10H,11-12H2,1-6H3,(H2,25,31)(H,26,30)
InChIKeyCQCCGYGNKNEVTQ-UHFFFAOYSA-N
MW531.66 g/mol
LogP3.68
Rot. Bonds9

About methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19632609) has the molecular formula C24H29N5O5S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19632609
Molecular FormulaC24H29N5O5S2
Molecular Weight531.66 g/mol
Exact Mass531.16
IUPAC Namemethyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2C)sc(C(N)=O)c1C
InChIInChI=1S/C24H29N5O5S2/c1-13-18(22(32)33-6)21(36-19(13)20(25)31)26-17(30)12-35-23-28-27-16(29(23)5)11-34-15-9-7-14(8-10-15)24(2,3)4/h7-10H,11-12H2,1-6H3,(H2,25,31)(H,26,30)
InChIKeyCQCCGYGNKNEVTQ-UHFFFAOYSA-N
XLogP3.68
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17305297
propan-2-yl 5-carbamoyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19733396
methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 21166569
methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17304536
dimethyl 5-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17265243
methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19632606
dimethyl 5-[[2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19634463
methyl 5-carbamoyl-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17305063
methyl 5-(dimethylcarbamoyl)-2-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 21165898
ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17304736
methyl 5-carbamoyl-4-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17284734
methyl 5-carbamoyl-2-[[2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19636822

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19632609) is methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2C)sc(C(N)=O)c1C.
What is the InChIKey of methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is CQCCGYGNKNEVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S2/c1-13-18(22(32)33-6)21(36-19(13)20(25)31)26-17(30)12-35-23-28-27-16(29(23)5)11-34-15-9-7-14(8-10-15)24(2,3)4/h7-10H,11-12H2,1-6H3,(H2,25,31)(H,26,30).
What are the key properties of methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19632609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).